[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid

C20H31NO6 — CID 87503467

IUPAC[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
SMILESCOCCCOc1cc(CC(CC(C=O)NC(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C20H31NO6/c1-14(2)16(12-17(13-22)21-20(23)24)10-15-6-7-18(26-4)19(11-15)27-9-5-8-25-3/h6-7,11,13-14,16-17,21H,5,8-10,12H2,1-4H3,(H,23,24)
InChIKeyXAZRZHARHBIZNL-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.15
Rot. Bonds13

About [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid

[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid (PubChem CID 87503467) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
PubChem CID87503467
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
SMILESCOCCCOc1cc(CC(CC(C=O)NC(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C20H31NO6/c1-14(2)16(12-17(13-22)21-20(23)24)10-15-6-7-18(26-4)19(11-15)27-9-5-8-25-3/h6-7,11,13-14,16-17,21H,5,8-10,12H2,1-4H3,(H,23,24)
InChIKeyXAZRZHARHBIZNL-UHFFFAOYSA-N
XLogP3.15
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 141171503
[(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid
CID 68576403
[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(2-methylpropylsulfonylamino)heptan-3-yl]carbamic acid
CID 68576166
tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 74070944
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665

Frequently Asked Questions

What is the IUPAC name of [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid (CID 87503467) is [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid is COCCCOc1cc(CC(CC(C=O)NC(=O)O)C(C)C)ccc1OC.
What is the InChIKey of [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
The InChIKey is XAZRZHARHBIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6/c1-14(2)16(12-17(13-22)21-20(23)24)10-15-6-7-18(26-4)19(11-15)27-9-5-8-25-3/h6-7,11,13-14,16-17,21H,5,8-10,12H2,1-4H3,(H,23,24).
What are the key properties of [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid has a molecular weight of 381.47 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 87503467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).